2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 6eeb0ff3-bfb7-49c6-8110-47d2de35c0af
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OCC3(CCCC4(C3CCC(=C)C4CCC(C)(C=C)O)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OCC3(CCCC4(C3CCC(=C)C4CCC(C)(C=C)O)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C32H54O11/c1-7-31(5,39)14-11-19-17(2)9-10-21-30(4,12-8-13-32(19,21)6)16-40-29-27(25(37)23(35)20(15-33)42-29)43-28-26(38)24(36)22(34)18(3)41-28/h7,18-29,33-39H,1-2,8-16H2,3-6H3
• InChI Key: CUJWMMZOMGNKLH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₁₁
• Molecular Weight: 614.80 g/mol
• Exact Mass: 614.36661253 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 1.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.09%	91.11%
CHEMBL1977	P11473	Vitamin D receptor	98.35%	99.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.49%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	96.89%	91.49%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.63%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.41%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.38%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.03%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	89.68%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.23%	95.50%
CHEMBL2581	P07339	Cathepsin D	88.08%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.99%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	87.51%	98.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.33%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.63%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	85.37%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.18%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.03%	92.94%
CHEMBL5028	O14672	ADAM10	83.79%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	83.76%	94.73%
CHEMBL233	P35372	Mu opioid receptor	83.11%	97.93%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.61%	90.93%
CHEMBL2996	Q05655	Protein kinase C delta	82.42%	97.79%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.42%	97.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.35%	96.21%

Plants that contains it

• Diplopterygium glaucum

Cross-Links

• PubChem: 85090945
• LOTUS: LTS0129589
• wikiData: Q104970322